ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate

C23H28N6O5 — CID 50927795

IUPACethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2nc3cc(-c4ccc(OC)cc4)nc(C)n3c2=O)CC1
InChIInChI=1S/C23H28N6O5/c1-4-34-23(32)27-11-9-17(10-12-27)25-21(30)14-28-22(31)29-15(2)24-19(13-20(29)26-28)16-5-7-18(33-3)8-6-16/h5-8,13,17H,4,9-12,14H2,1-3H3,(H,25,30)
InChIKeyGYRDJDOJZDZWHT-UHFFFAOYSA-N
MW468.51 g/mol
LogP1.61
Rot. Bonds6

About ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 50927795) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID50927795
Molecular FormulaC23H28N6O5
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Nameethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2nc3cc(-c4ccc(OC)cc4)nc(C)n3c2=O)CC1
InChIInChI=1S/C23H28N6O5/c1-4-34-23(32)27-11-9-17(10-12-27)25-21(30)14-28-22(31)29-15(2)24-19(13-20(29)26-28)16-5-7-18(33-3)8-6-16/h5-8,13,17H,4,9-12,14H2,1-3H3,(H,25,30)
InChIKeyGYRDJDOJZDZWHT-UHFFFAOYSA-N
XLogP1.61
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-cyclohexyl-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51363548
N-cyclopentyl-2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156634
2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide
CID 50927013
N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 50927031
N-(2-chloro-4-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51363572
N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51363607
N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 50927793
N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 50927047
ethyl 4-[[2-(4-phenylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 4009402
ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950268
5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95099046
ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate (CID 50927795) is ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Cn2nc3cc(-c4ccc(OC)cc4)nc(C)n3c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is GYRDJDOJZDZWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O5/c1-4-34-23(32)27-11-9-17(10-12-27)25-21(30)14-28-22(31)29-15(2)24-19(13-20(29)26-28)16-5-7-18(33-3)8-6-16/h5-8,13,17H,4,9-12,14H2,1-3H3,(H,25,30).
What are the key properties of ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 50927795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).